azane; 5-[1-(3-carboxy-5-chloranyl-4-oxidanyl-phenyl)-3-[[(3S,5S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxidanylidene-prop-1-enyl]-3-chloranyl-2-oxidanyl-benzoic acid

Systemtic Name: azane; 5-[1-(3-carboxy-5-chloranyl-4-oxidanyl-phenyl)-3-[[(3S,5S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxidanylidene-prop-1-enyl]-3-chloranyl-2-oxidanyl-benzoic acid Openeye Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-3-[[(3S,5S,10S,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxo-prop-1-enyl]-3-chloro-2-hydroxy-benzoic acid CAS Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-3-[[(3S,5S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxoprop-1-enyl]-3-chloro-2-hydroxybenzoic acid IUPAC Name: azane; 5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-3-[[(3S,5S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxoprop-1-enyl]-3-chloro-2-hydroxybenzoic acid Traditional Name: ammonia; 5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-3-[[(3S,5S,10S,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-keto-prop-1-enyl]-3-chloro-2-hydroxy-benzoic acid Formula: C44H60Cl2N2O7 MolecularWeight: 799.8624

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)C.N

Isomeric SMILES

CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)C=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)C.N

InChI

InChI=1S/C44H57Cl2NO7.H3N/c1-23(2)7-6-8-24(3)33-11-12-34-29-10-9-27-21-28(13-15-43(27,4)35(29)14-16-44(33,34)5)47-38(48)22-30(25-17-31(41(51)52)39(49)36(45)19-25)26-18-32(42(53)54)40(50)37(46)20-26;/h17-20,22-24,27-29,33-35,49-50H,6-16,21H2,1-5H3,(H,47,48)(H,51,52)(H,53,54);1H3/t24?,27-,28-,29?,33?,34?,35?,43-,44+;/m0./s1